2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C16H26N2S — CID 106477842

IUPAC2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1C(C)C
InChIInChI=1S/C16H26N2S/c1-10(2)13-11(3)17-14(18-15(13)19)12-6-8-16(4,5)9-7-12/h10,12H,6-9H2,1-5H3,(H,17,18,19)
InChIKeyLOJVYNBMNMBJKZ-UHFFFAOYSA-N
MW278.46 g/mol
LogP5.25
Rot. Bonds2

About 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477842) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477842
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1C(C)C
InChIInChI=1S/C16H26N2S/c1-10(2)13-11(3)17-14(18-15(13)19)12-6-8-16(4,5)9-7-12/h10,12H,6-9H2,1-5H3,(H,17,18,19)
InChIKeyLOJVYNBMNMBJKZ-UHFFFAOYSA-N
XLogP5.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477842) is 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1C(C)C.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is LOJVYNBMNMBJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-10(2)13-11(3)17-14(18-15(13)19)12-6-8-16(4,5)9-7-12/h10,12H,6-9H2,1-5H3,(H,17,18,19).
What are the key properties of 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 278.46 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).